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Large language models (LLMs) integrated with autonomous agents hold significant potential for advancing scientific discovery through automated reasoning and task execution. However, applying LLM agents to drug discovery is still constrained…

Artificial Intelligence · Computer Science 2025-07-29 Kun Li , Zhennan Wu , Shoupeng Wang , Jia Wu , Shirui Pan , Wenbin Hu

The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional drug development--especially for small molecule…

Biomolecules · Quantitative Biology 2025-04-01 Bowen Gao , Yanwen Huang , Yiqiao Liu , Wenxuan Xie , Wei-Ying Ma , Ya-Qin Zhang , Yanyan Lan

Recent progress in Large Language Models (LLMs) has drawn attention to their potential for accelerating drug discovery. However, a central problem remains: translating theoretical ideas into robust implementations in the highly specialized…

Machine Learning · Computer Science 2025-03-06 Sizhe Liu , Yizhou Lu , Siyu Chen , Xiyang Hu , Jieyu Zhao , Yingzhou Lu , Yue Zhao

This paper presents PolySwarm, a novel multi-agent large language model (LLM) framework designed for real-time prediction market trading and latency arbitrage on decentralized platforms such as Polymarket. PolySwarm deploys a swarm of 50…

Artificial Intelligence · Computer Science 2026-04-07 Rajat M. Barot , Arjun S. Borkhatariya

Large language model (LLM) agents have demonstrated strong capabilities across diverse domains, yet automated agent design remains a significant challenge. Current automated agent design approaches are often constrained by limited search…

Computation and Language · Computer Science 2025-11-21 Yu Li , Lehui Li , Zhihao Wu , Qingmin Liao , Jianye Hao , Kun Shao , Fengli Xu , Yong Li

Hypothesis generation in biomedical research has traditionally centered on uncovering hidden relationships within vast scientific literature, often using methods like Literature-Based Discovery (LBD). Despite progress, current approaches…

Computation and Language · Computer Science 2025-11-13 Fuyi Yang , Chenchen Ye , Mingyu Derek Ma , Yijia Xiao , Matthew Yang , Wei Wang

Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled…

Large Language Models (LLMs) show promise in biomedicine but lack true causal understanding, relying instead on correlations. This paper envisions causal LLM agents that integrate multimodal data (text, images, genomics, etc.) and perform…

Artificial Intelligence · Computer Science 2025-05-23 Adib Bazgir , Amir Habibdoust Lafmajani , Yuwen Zhang

We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By combining LLM reasoning with domain-specific tools, the…

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

Computation and Language · Computer Science 2025-02-11 Shrinidhi Kumbhar , Venkatesh Mishra , Kevin Coutinho , Divij Handa , Ashif Iquebal , Chitta Baral

Drug discovery frequently loses momentum when data, expertise, and tools are scattered, slowing design cycles. To shorten this loop we built a hierarchical, tool using agent framework that automates molecular optimisation. A Principal…

Machine Learning · Computer Science 2025-08-06 Atabey Ünlü , Phil Rohr , Ahmet Celebi

As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery. Large language models (LLMs) are now evolving into LLM-based…

Artificial Intelligence · Computer Science 2026-02-03 Shuo Ren , Can Xie , Pu Jian , Zhenjiang Ren , Chunlin Leng , Jiajun Zhang

Large language model agents are becoming increasingly capable at web-centric tasks such as information retrieval, complex reasoning. These emerging capabilities have given rise to surge research interests in developing LLM agent for…

Computation and Language · Computer Science 2026-04-02 Yu Li , Lehui Li , Lin Chen , Qingmin Liao , Fengli Xu , Yong Li

The rapid growth of biomedical knowledge has outpaced our ability to efficiently extract insights and generate novel hypotheses. Large language models (LLMs) have emerged as a promising tool to revolutionize knowledge interaction and…

Computation and Language · Computer Science 2024-07-16 Biqing Qi , Kaiyan Zhang , Kai Tian , Haoxiang Li , Zhang-Ren Chen , Sihang Zeng , Ermo Hua , Hu Jinfang , Bowen Zhou

Large language models (LLMs) are in the ascendancy for research in drug discovery, offering unprecedented opportunities to reshape drug research by accelerating hypothesis generation, optimizing candidate prioritization, and enabling more…

Machine Learning · Computer Science 2026-04-06 Tianyu Liu , Sihan Jiang , Fan Zhang , Kunyang Sun , Teresa Head-Gordon , Hongyu Zhao

LLM-based agents have emerged as transformative tools capable of executing complex tasks through iterative planning and action, achieving significant advancements in understanding and addressing user needs. Yet, their effectiveness remains…

Human-Computer Interaction · Computer Science 2025-08-26 Mithat Can Ozgun , Jiahuan Pei , Koen Hindriks , Lucia Donatelli , Qingzhi Liu , Junxiao Wang

Building effective clinical decision support systems requires the synthesis of complex heterogeneous multimodal data. Such modalities include temporal electronic health records data, medical images, radiology reports, and clinical notes.…

Artificial Intelligence · Computer Science 2026-05-12 Baraa Al Jorf , Farah E. Shamout

Recent advances in large language models (LLMs) have shown promising results in medical diagnosis, with some studies indicating superior performance compared to human physicians in specific scenarios. However, the diagnostic capabilities of…

Artificial Intelligence · Computer Science 2025-03-24 Zhoujian Sun , Ziyi Liu , Cheng Luo , Jiebin Chu , Zhengxing Huang

Multimodal artificial intelligence (AI) systems have the potential to enhance clinical decision-making by interpreting various types of medical data. However, the effectiveness of these models across all medical fields is uncertain. Each…

Drug repurposing is often framed as a candidate identification task, but existing approaches provide limited guidance for distinguishing biologically plausible candidates from historically well-connected ones. Here we introduce DrugKLM, a…

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